4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid

C14H16BrFO2 — CID 116927260

IUPAC4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFO2/c15-12-5-6-13(16)11(8-12)7-9-1-3-10(4-2-9)14(17)18/h5-6,8-10H,1-4,7H2,(H,17,18)
InChIKeyYUWQLMSNRJGMIA-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.02
Rot. Bonds3

About 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid

4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 116927260) has the molecular formula C14H16BrFO2 and a molecular weight of 315.18 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID116927260
Molecular FormulaC14H16BrFO2
Molecular Weight315.18 g/mol
Exact Mass314.03
IUPAC Name4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFO2/c15-12-5-6-13(16)11(8-12)7-9-1-3-10(4-2-9)14(17)18/h5-6,8-10H,1-4,7H2,(H,17,18)
InChIKeyYUWQLMSNRJGMIA-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
1-[4-(aminomethyl)cyclohexyl]-2-(5-bromo-2-fluorophenyl)ethanone
CID 116592532
2-(5-bromo-2-fluorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 65393093
2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
CID 80602139
N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide
CID 75404400
2-(5-bromo-2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 65423697
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907180
4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106468033
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81021387
3-(5-bromo-2-fluorophenyl)-1,1-dicyclopropylpropan-2-one
CID 112743598
2-[(5-bromo-2-fluorophenyl)methylamino]-N-(cyclopropylmethyl)acetamide
CID 60976730
1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62875502

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid (CID 116927260) is 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Cc2cc(Br)ccc2F)CC1.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YUWQLMSNRJGMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO2/c15-12-5-6-13(16)11(8-12)7-9-1-3-10(4-2-9)14(17)18/h5-6,8-10H,1-4,7H2,(H,17,18).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid?
4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 315.18 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116927260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).